2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole

C35H36N3S+ — CID 160660789

IUPAC2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole
SMILESCc1nc2cc(-c3n(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c4ccccc4[n+]3C)c(C)cc2s1
InChIInChI=1S/C35H36N3S/c1-21(2)27-18-26(25-13-9-8-10-14-25)19-28(22(3)4)34(27)38-32-16-12-11-15-31(32)37(7)35(38)29-20-30-33(17-23(29)5)39-24(6)36-30/h8-22H,1-7H3/q+1
InChIKeyUYFNUFQCKHLBAL-UHFFFAOYSA-N
MW530.76 g/mol
LogP9.26
Rot. Bonds5

About 2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole

2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole (PubChem CID 160660789) has the molecular formula C35H36N3S+ and a molecular weight of 530.76 g/mol. Its IUPAC name is 2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole
PubChem CID160660789
Molecular FormulaC35H36N3S+
Molecular Weight530.76 g/mol
Exact Mass530.26
IUPAC Name2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole
SMILESCc1nc2cc(-c3n(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c4ccccc4[n+]3C)c(C)cc2s1
InChIInChI=1S/C35H36N3S/c1-21(2)27-18-26(25-13-9-8-10-14-25)19-28(22(3)4)34(27)38-32-16-12-11-15-31(32)37(7)35(38)29-20-30-33(17-23(29)5)39-24(6)36-30/h8-22H,1-7H3/q+1
InChIKeyUYFNUFQCKHLBAL-UHFFFAOYSA-N
XLogP9.26
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.76
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
1-[1,3-di(propan-2-yl)naphthalen-2-yl]-3-methyl-2-(3-methyl-7-phenyldibenzothiophen-2-yl)benzimidazol-3-ium
CID 167365117
5-[2,5-dimethyl-4-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-3-methyl-2-(2-methyl-5-propan-2-ylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-3-ium
CID 170120247
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)-3-methylbenzimidazol-3-ium
CID 169026337
2-[4-fluoro-2-methyl-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenyl]-1,3-dimethylbenzimidazol-3-ium
CID 176787504
2-tert-butyl-5-methyl-6-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole
CID 158506995
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methyltetraphenylen-1-yl)benzimidazol-3-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyltetraphenylen-1-yl)-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
CID 161414113
2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 159100158
2-(5-tert-butyl-2-methylphenyl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;2-(2,4-dimethylphenyl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;2-(2,5-dimethylphenyl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium;1-methyl-2-(2-methyl-5-propan-2-ylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 160805817
4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole
CID 161259732
1-methyl-2-(3-methyl-4-pyridinyl)-3-(4-phenyl-2-propan-2-ylphenyl)benzimidazol-1-ium
CID 140847194
7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176823826

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole?
The IUPAC name of 2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole (CID 160660789) is 2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole is Cc1nc2cc(-c3n(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c4ccccc4[n+]3C)c(C)cc2s1.
What is the InChIKey of 2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole?
The InChIKey is UYFNUFQCKHLBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N3S/c1-21(2)27-18-26(25-13-9-8-10-14-25)19-28(22(3)4)34(27)38-32-16-12-11-15-31(32)37(7)35(38)29-20-30-33(17-23(29)5)39-24(6)36-30/h8-22H,1-7H3/q+1.
What are the key properties of 2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole?
2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole has a molecular weight of 530.76 g/mol, XLogP of 9.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 160660789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).